N-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide

C23H27F3N4O3 — CID 169081742

IUPACN-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)COCC2(F)F)c1ccc(N2CC(N(C)C)C2)nc1OCF
InChIInChI=1S/C23H27F3N4O3/c1-14(27-21(31)15-4-6-19-16(8-15)11-32-12-23(19,25)26)18-5-7-20(28-22(18)33-13-24)30-9-17(10-30)29(2)3/h4-8,14,17H,9-13H2,1-3H3,(H,27,31)/t14-/m0/s1
InChIKeyPYCBGPIYRQLAJR-AWEZNQCLSA-N
MW464.49 g/mol
LogP3.25
Rot. Bonds7

About N-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide

N-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide (PubChem CID 169081742) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide
PubChem CID169081742
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC NameN-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)COCC2(F)F)c1ccc(N2CC(N(C)C)C2)nc1OCF
InChIInChI=1S/C23H27F3N4O3/c1-14(27-21(31)15-4-6-19-16(8-15)11-32-12-23(19,25)26)18-5-7-20(28-22(18)33-13-24)30-9-17(10-30)29(2)3/h4-8,14,17H,9-13H2,1-3H3,(H,27,31)/t14-/m0/s1
InChIKeyPYCBGPIYRQLAJR-AWEZNQCLSA-N
XLogP3.25
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide?
The IUPAC name of N-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide (CID 169081742) is N-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)COCC2(F)F)c1ccc(N2CC(N(C)C)C2)nc1OCF.
What is the InChIKey of N-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide?
The InChIKey is PYCBGPIYRQLAJR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-14(27-21(31)15-4-6-19-16(8-15)11-32-12-23(19,25)26)18-5-7-20(28-22(18)33-13-24)30-9-17(10-30)29(2)3/h4-8,14,17H,9-13H2,1-3H3,(H,27,31)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide?
N-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-[3-(dimethylamino)azetidin-1-yl]-2-(fluoromethoxy)-3-pyridinyl]ethyl]-4,4-difluoro-1,3-dihydroisochromene-7-carboxamide is sourced from PubChem (CID 169081742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).